@MOLECULE nisoldipine 52 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.8163 0.4163 0.4990 C.3 1 UNL1 -0.0367 2 C 0.2905 -2.9072 -1.1179 C.ar 1 UNL1 -0.0948 3 C 0.3904 -2.5172 -2.4453 C.ar 1 UNL1 -0.1768 4 C 0.0872 -1.2023 -2.8046 C.ar 1 UNL1 -0.1011 5 C -0.3077 -0.2909 -1.8354 C.ar 1 UNL1 -0.1839 6 C 3.9262 1.0287 0.7282 C.3 1 UNL1 -0.0268 7 C 5.8113 -0.0594 -0.4857 C.3 1 UNL1 -0.4554 8 C 3.4695 -0.9261 -0.8016 C.3 1 UNL1 -0.4537 9 C 1.1955 3.7653 0.2238 C.3 1 UNL1 -0.4782 10 C -3.5141 2.9964 -0.6497 C.3 1 UNL1 -0.4849 11 C -4.0453 -2.0486 0.3357 C.3 1 UNL1 -0.1760 12 H -1.2423 4.1704 -0.4422 H 1 UNL1 0.3171 13 C -0.1190 -1.9843 -0.1426 C.ar 1 UNL1 -0.0640 14 C -0.4189 -0.6632 -0.4876 C.ar 1 UNL1 0.0709 15 O -1.0043 -2.0320 2.0031 O.2 1 UNL1 -0.3797 16 O 1.7163 -0.1203 1.6838 O.2 1 UNL1 -0.4953 17 O -4.4368 0.4935 -0.1961 O.2 1 UNL1 -0.5576 18 C 1.5670 0.8661 1.0074 C.2 1 UNL1 0.6313 19 C -3.2953 0.1650 0.0433 C.2 1 UNL1 0.6252 20 O 2.6272 1.5905 0.5471 O.3 1 UNL1 -0.4574 21 O -2.9624 -1.1239 0.3024 O.3 1 UNL1 -0.3664 22 C 0.2979 1.4308 0.5521 C.2 1 UNL1 -0.3165 23 C 0.1244 2.7295 0.2035 C.2 1 UNL1 0.3199 24 C -2.2376 2.3482 -0.2433 C.2 1 UNL1 0.3239 25 C -2.1211 1.0321 0.0810 C.2 1 UNL1 -0.3204 26 C 4.3293 0.3175 -0.5741 C.3 1 UNL1 -0.0977 27 O 0.5207 -3.4518 1.4950 O.2 1 UNL1 -0.4195 28 N -0.2026 -2.5045 1.2194 N.pl3 1 UNL1 0.6387 29 N -1.1272 3.1930 -0.2144 N.pl3 1 UNL1 -0.4876 30 H 0.5352 -3.9334 -0.8258 H 1 UNL1 0.1800 31 H 0.7047 -3.2314 -3.2034 H 1 UNL1 0.1568 32 H 0.1628 -0.8921 -3.8460 H 1 UNL1 0.1505 33 H -0.5375 0.7369 -2.1179 H 1 UNL1 0.1631 34 H -0.9494 -0.0148 1.5387 H 1 UNL1 0.2130 35 H 4.5468 1.9194 0.9282 H 1 UNL1 0.1285 36 H 3.9510 0.3527 1.6021 H 1 UNL1 0.1558 37 H 4.1754 1.0224 -1.4265 H 1 UNL1 0.1359 38 H 5.9963 -0.7660 0.3326 H 1 UNL1 0.1525 39 H 6.1515 -0.5403 -1.4100 H 1 UNL1 0.1474 40 H 6.4452 0.8177 -0.3218 H 1 UNL1 0.1392 41 H 3.8213 -1.5082 -1.6582 H 1 UNL1 0.1404 42 H 3.4733 -1.5879 0.0754 H 1 UNL1 0.1646 43 H 2.4221 -0.6589 -0.9928 H 1 UNL1 0.1507 44 H 1.9219 3.5880 -0.5919 H 1 UNL1 0.1930 45 H 0.8364 4.7962 0.1295 H 1 UNL1 0.1533 46 H 1.7866 3.7133 1.1571 H 1 UNL1 0.1945 47 H -3.4372 4.0617 -0.8878 H 1 UNL1 0.1521 48 H -3.9574 2.4870 -1.5277 H 1 UNL1 0.1992 49 H -4.2816 2.8834 0.1432 H 1 UNL1 0.2045 50 H -4.8274 -1.7077 1.0227 H 1 UNL1 0.1439 51 H -4.4518 -2.1799 -0.6710 H 1 UNL1 0.1324 52 H -3.5661 -2.9638 0.7051 H 1 UNL1 0.1519 @BOND 1 32 4 1 2 31 3 1 3 4 3 ar 4 4 5 ar 5 3 2 ar 6 33 5 1 7 5 14 ar 8 41 8 1 9 48 10 1 10 37 26 1 11 39 7 1 12 2 30 1 13 2 13 ar 14 43 8 1 15 47 10 1 16 8 26 1 17 8 42 1 18 51 11 1 19 10 24 1 20 10 49 1 21 44 9 1 22 26 7 1 23 26 6 1 24 14 13 ar 25 14 1 1 26 7 40 1 27 7 38 1 28 12 29 1 29 24 29 1 30 24 25 2 31 29 23 1 32 17 19 2 33 13 28 1 34 19 25 1 35 19 21 1 36 25 1 1 37 45 9 1 38 23 9 1 39 23 22 2 40 9 46 1 41 21 11 1 42 11 52 1 43 11 50 1 44 1 22 1 45 1 34 1 46 20 6 1 47 20 18 1 48 22 18 1 49 6 35 1 50 6 36 1 51 18 16 2 52 28 27 2 53 28 15 2